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HfCu2H7

Alexandria ALEX

Alex-ID: agm006198517 · Space group: C2/m (#12)

Basic Information

Formula
HfCu2H7
Alex-ID
agm006198517
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.86
ų
Cell a
5.6566
Å
Cell b
3.7439
Å
Cell c
5.6568
Å
α angle
70.12
°
β angle
37.37
°
γ angle
70.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCu2H7
H
7.00 · 70.0%
Hf
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
0.0105
eV/atom
Corrected total energy
-40.8462
eV
Raw total energy
-40.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1035_spg12

Decomposition

CuH4 Hf4H15 Cu

Computed at

2023-11-05 04:50:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198517).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006198517
data_agm006198517
_cell_length_a     5.65655
_cell_length_b     3.74394
_cell_length_c     5.65682
_cell_angle_alpha  70.11784
_cell_angle_beta   37.36651
_cell_angle_gamma  70.11399
_cell_volume       67.85947
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.21729 0.78285 0.21708 1.00000
  H3 H 0.91013 0.58751 0.91001 1.00000
  H4 H 0.08987 0.41249 0.08999 1.00000
  H5 H 0.45630 0.80086 0.45637 1.00000
  H6 H 0.54370 0.19914 0.54363 1.00000
  H7 H 0.78271 0.21715 0.78292 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.74412 0.74970 0.74404 1.00000
  Cu2 Cu 0.25588 0.25030 0.25596 1.00000
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